3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide

C27H27BrClN3O3 — CID 17066254

IUPAC3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C27H27BrClN3O3/c1-3-35-24-12-11-20(17-21(24)28)26(33)30-23-6-4-5-22(29)25(23)31-13-15-32(16-14-31)27(34)19-9-7-18(2)8-10-19/h4-12,17H,3,13-16H2,1-2H3,(H,30,33)
InChIKeyRMFNYQBEXBQDNI-UHFFFAOYSA-N
MW556.89 g/mol
LogP6.02
Rot. Bonds6

About 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide

3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide (PubChem CID 17066254) has the molecular formula C27H27BrClN3O3 and a molecular weight of 556.89 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
PubChem CID17066254
Molecular FormulaC27H27BrClN3O3
Molecular Weight556.89 g/mol
Exact Mass555.09
IUPAC Name3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C27H27BrClN3O3/c1-3-35-24-12-11-20(17-21(24)28)26(33)30-23-6-4-5-22(29)25(23)31-13-15-32(16-14-31)27(34)19-9-7-18(2)8-10-19/h4-12,17H,3,13-16H2,1-2H3,(H,30,33)
InChIKeyRMFNYQBEXBQDNI-UHFFFAOYSA-N
XLogP6.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17066222
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 43913612
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17128996
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066196
[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 169336868
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066195

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide (CID 17066254) is 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide?
The InChIKey is RMFNYQBEXBQDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O3/c1-3-35-24-12-11-20(17-21(24)28)26(33)30-23-6-4-5-22(29)25(23)31-13-15-32(16-14-31)27(34)19-9-7-18(2)8-10-19/h4-12,17H,3,13-16H2,1-2H3,(H,30,33).
What are the key properties of 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide?
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide has a molecular weight of 556.89 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 17066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).